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based upon the DFT++ algebraic framework introduced in Computer Physics Communications 128, 1-45 (June 2000). This framework allows us to transparently separate the computational guts (cache optimization, parallelization, etc.) from the introduction of new representations (plane waves, wavelets) and new physics (new density functionals, linear response theory, dielectric solutions). The software is fully cache and register optimized, and runs in serial, threaded, MPI and mixed threaded-MPI parallel environments.
20 lines
971 B
Text
20 lines
971 B
Text
DFT++ is a density functional package,
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The software is fully cache and register optimized,
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and runs in serial, threaded, MPI and mixed threaded-MPI parallel
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environments.
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For academic users, authors request that publications using results
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obtained with this software reference
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"New algebraic formulation of density functional calculation,"
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by Sohrab Ismail-Beigi and T.A. Arias, Computer Physics Communications
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128:1-2, 1-45 (June 2000). and, if using the wavelet basis, further reference
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"Multiresolution analysis of electronic structure: semicardinal
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and wavelet bases,"
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T.A. Arias, Reviews of Modern Physics 71:1, 267-311 (January 1999).
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and "Robust ab initio calculation of condensed matter: transparent
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convergence through semicardinal multiresolution analysis,'' I.P. Daykov,
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T.A. Arias, and Torkel D. Engeness, Physical Review Letters,
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90:21, 216402 (May 2003).
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documents are available at http://dft.physics.cornell.edu/doc/
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WWW: http://dft.physics.cornell.edu/
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